1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

C37H48Br2N10O2 — CID 158270732

IUPAC1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESBrc1ccc(C2(n3cncc3CN3CCNCC3)CC2)nc1.CC(C)(C)OC(=O)N1CCN(Cc2cncn2C2(c3ccc(Br)cn3)CC2)CC1
InChIInChI=1S/C21H28BrN5O2.C16H20BrN5/c1-20(2,3)29-19(28)26-10-8-25(9-11-26)14-17-13-23-15-27(17)21(6-7-21)18-5-4-16(22)12-24-18;17-13-1-2-15(20-9-13)16(3-4-16)22-12-19-10-14(22)11-21-7-5-18-6-8-21/h4-5,12-13,15H,6-11,14H2,1-3H3;1-2,9-10,12,18H,3-8,11H2
InChIKeyGIZNNQHAHZXPQB-UHFFFAOYSA-N
MW824.67 g/mol
LogP5.61
Rot. Bonds8

About 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate

1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 158270732) has the molecular formula C37H48Br2N10O2 and a molecular weight of 824.67 g/mol. Its IUPAC name is 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
PubChem CID158270732
Molecular FormulaC37H48Br2N10O2
Molecular Weight824.67 g/mol
Exact Mass822.23
IUPAC Name1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate
SMILESBrc1ccc(C2(n3cncc3CN3CCNCC3)CC2)nc1.CC(C)(C)OC(=O)N1CCN(Cc2cncn2C2(c3ccc(Br)cn3)CC2)CC1
InChIInChI=1S/C21H28BrN5O2.C16H20BrN5/c1-20(2,3)29-19(28)26-10-8-25(9-11-26)14-17-13-23-15-27(17)21(6-7-21)18-5-4-16(22)12-24-18;17-13-1-2-15(20-9-13)16(3-4-16)22-12-19-10-14(22)11-21-7-5-18-6-8-21/h4-5,12-13,15H,6-11,14H2,1-3H3;1-2,9-10,12,18H,3-8,11H2
InChIKeyGIZNNQHAHZXPQB-UHFFFAOYSA-N
XLogP5.61
TPSA109.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate (CID 158270732) is 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is Brc1ccc(C2(n3cncc3CN3CCNCC3)CC2)nc1.CC(C)(C)OC(=O)N1CCN(Cc2cncn2C2(c3ccc(Br)cn3)CC2)CC1.
What is the InChIKey of 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is GIZNNQHAHZXPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN5O2.C16H20BrN5/c1-20(2,3)29-19(28)26-10-8-25(9-11-26)14-17-13-23-15-27(17)21(6-7-21)18-5-4-16(22)12-24-18;17-13-1-2-15(20-9-13)16(3-4-16)22-12-19-10-14(22)11-21-7-5-18-6-8-21/h4-5,12-13,15H,6-11,14H2,1-3H3;1-2,9-10,12,18H,3-8,11H2.
What are the key properties of 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate?
1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 824.67 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine;tert-butyl 4-[[3-[1-(5-bromo-2-pyridinyl)cyclopropyl]imidazol-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 158270732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).